Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6072. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wtc14\Desktop\computational year3\exercise 1\dienophil e_opt.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint -------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.57073 -0.57138 0.00001 C 0.83102 -0.57138 0.00001 C 1.25502 0.79942 0.00001 C 0.09797 1.59087 -0.0001 H -1.10573 -1.49803 0.00012 H 1.4754 -1.44409 0.00003 H 2.27959 1.15591 -0.00002 H 0.17955 2.65775 -0.00024 H -0.86678 1.12808 -0.00003 H -1.10573 0.35527 -0.0001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4018 estimate D2E/DX2 ! ! R2 R(1,5) 1.07 estimate D2E/DX2 ! ! R3 R(1,10) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.4349 estimate D2E/DX2 ! ! R5 R(2,6) 1.0848 estimate D2E/DX2 ! ! R6 R(3,4) 1.4018 estimate D2E/DX2 ! ! R7 R(3,7) 1.0848 estimate D2E/DX2 ! ! R8 R(4,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,10) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.1873 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.4408 estimate D2E/DX2 ! ! A6 A(3,2,6) 126.372 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.1858 estimate D2E/DX2 ! ! A8 A(2,3,7) 126.3724 estimate D2E/DX2 ! ! A9 A(4,3,7) 126.4419 estimate D2E/DX2 ! ! A10 A(3,4,8) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(8,4,9) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -179.9933 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 0.0051 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 0.0067 estimate D2E/DX2 ! ! D4 D(10,1,2,6) -179.9949 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -0.0044 estimate D2E/DX2 ! ! D6 D(1,2,3,7) -179.9984 estimate D2E/DX2 ! ! D7 D(6,2,3,4) 179.9972 estimate D2E/DX2 ! ! D8 D(6,2,3,7) 0.0033 estimate D2E/DX2 ! ! D9 D(2,3,4,8) -179.9922 estimate D2E/DX2 ! ! D10 D(2,3,4,9) 0.0078 estimate D2E/DX2 ! ! D11 D(7,3,4,8) 0.0017 estimate D2E/DX2 ! ! D12 D(7,3,4,9) -179.9982 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570726 -0.571379 0.000009 2 6 0 0.831024 -0.571379 0.000009 3 6 0 1.255022 0.799417 0.000009 4 6 0 0.097965 1.590870 -0.000095 5 1 0 -1.105726 -1.498026 0.000118 6 1 0 1.475397 -1.444085 0.000034 7 1 0 2.279585 1.155909 -0.000016 8 1 0 0.179552 2.657755 -0.000240 9 1 0 -0.866778 1.128084 -0.000029 10 1 0 -1.105726 0.355268 -0.000100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401750 0.000000 3 C 2.283076 1.434871 0.000000 4 C 2.263287 2.283133 1.401848 0.000000 5 H 1.070000 2.147016 3.294143 3.315140 0.000000 6 H 2.224463 1.084819 2.254300 3.332907 2.581687 7 H 3.332836 2.254297 1.084811 2.224558 4.301593 8 H 3.315151 3.294195 2.147104 1.070000 4.349995 9 H 1.725057 2.402229 2.147104 1.070000 2.636958 10 H 1.070000 2.147015 2.402166 1.724988 1.853294 6 7 8 9 10 6 H 0.000000 7 H 2.721523 0.000000 8 H 4.301663 2.581798 0.000000 9 H 3.478769 3.146486 1.853294 0.000000 10 H 3.146406 3.478700 2.636927 0.808913 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131600 -0.615074 -0.000030 2 6 0 -0.717485 0.724109 -0.000030 3 6 0 0.717387 0.724211 -0.000030 4 6 0 1.131687 -0.615018 0.000074 5 1 0 -2.174940 -0.852438 -0.000139 6 1 0 -1.360872 1.597542 -0.000055 7 1 0 1.360651 1.597725 -0.000005 8 1 0 2.175054 -0.852260 0.000219 9 1 0 0.404545 -1.399980 0.000008 10 1 0 -0.404368 -1.399952 0.000079 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6984249 8.9155275 5.6861952 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.138414675007 -1.162322054159 -0.000057408620 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.355849753644 1.368367262681 -0.000057408620 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.355664249777 1.368560125187 -0.000057408620 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.138578058704 -1.162215793189 0.000139122898 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.110041820957 -1.610873655344 -0.000263369871 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -2.571675717524 3.018916197529 -0.000104651773 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 2.571257300938 3.019262821519 -0.000010165467 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 4.110257282254 -1.610538338295 0.000413700105 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.764479717696 -2.645578822732 0.000014552151 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.764144041392 -2.645525445799 0.000148552631 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 73.1813287453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.194083422440 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0148 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.10881 -0.87171 -0.86000 -0.65395 -0.64210 Alpha occ. eigenvalues -- -0.58391 -0.48249 -0.46252 -0.43267 -0.39162 Alpha occ. eigenvalues -- -0.33164 Alpha virt. eigenvalues -- 0.00025 0.06450 0.16535 0.16625 0.19252 Alpha virt. eigenvalues -- 0.20549 0.22124 0.22605 0.23556 0.23811 Alpha virt. eigenvalues -- 0.28435 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.10881 -0.87171 -0.86000 -0.65395 -0.64210 1 1 C 1S 0.41181 -0.44767 -0.21856 -0.29053 -0.20010 2 1PX 0.14035 0.08133 -0.02452 0.12490 0.40652 3 1PY 0.05589 -0.12929 0.25183 0.24574 -0.12299 4 1PZ 0.00001 0.00001 -0.00001 0.00001 0.00004 5 2 C 1S 0.40107 -0.34395 0.42738 0.30436 -0.00411 6 1PX 0.09773 0.21910 0.13595 -0.18380 0.33665 7 1PY -0.14491 0.10855 0.16453 0.17853 0.01324 8 1PZ 0.00000 0.00001 0.00000 0.00000 0.00001 9 3 C 1S 0.40102 0.34362 0.42770 -0.30436 -0.00430 10 1PX -0.09774 0.21919 -0.13577 -0.18362 -0.33675 11 1PY -0.14490 -0.10865 0.16441 -0.17855 0.01310 12 1PZ 0.00001 0.00002 0.00000 0.00000 -0.00002 13 4 C 1S 0.41175 0.44790 -0.21817 0.29063 -0.19998 14 1PX -0.14035 0.08125 0.02458 0.12514 -0.40644 15 1PY 0.05584 0.12904 0.25194 -0.24564 -0.12316 16 1PZ -0.00001 0.00000 -0.00001 0.00003 -0.00003 17 5 H 1S 0.12354 -0.23861 -0.11678 -0.25950 -0.33606 18 6 H 1S 0.10754 -0.18246 0.22832 0.31099 -0.12523 19 7 H 1S 0.10753 0.18227 0.22850 -0.31094 -0.12541 20 8 H 1S 0.12351 0.23872 -0.11656 0.25967 -0.33594 21 9 H 1S 0.29901 0.08944 -0.30685 0.13118 0.19355 22 10 H 1S 0.29902 -0.08909 -0.30693 -0.13129 0.19350 6 7 8 9 10 O O O O O Eigenvalues -- -0.58391 -0.48249 -0.46252 -0.43267 -0.39162 1 1 C 1S -0.04079 0.08562 -0.02541 0.00003 0.16793 2 1PX -0.05256 0.30591 0.27760 0.00002 0.43252 3 1PY -0.34892 0.31322 0.16673 -0.00008 -0.35501 4 1PZ 0.00001 0.00004 0.00006 0.42906 -0.00003 5 2 C 1S 0.03047 0.03785 -0.02769 0.00001 0.04764 6 1PX -0.05388 0.03935 -0.52246 0.00001 0.01096 7 1PY 0.47746 -0.41782 -0.04331 0.00005 0.11864 8 1PZ -0.00001 0.00003 0.00003 0.56214 -0.00012 9 3 C 1S 0.03045 -0.03787 -0.02768 -0.00002 -0.04765 10 1PX 0.05379 0.03934 0.52247 -0.00003 0.01105 11 1PY 0.47744 0.41787 -0.04326 -0.00002 -0.11862 12 1PZ -0.00001 0.00001 0.00002 0.56206 -0.00011 13 4 C 1S -0.04080 -0.08563 -0.02536 -0.00003 -0.16792 14 1PX 0.05254 0.30592 -0.27769 0.00003 0.43245 15 1PY -0.34893 -0.31322 0.16667 0.00011 0.35505 16 1PZ 0.00002 0.00008 -0.00005 0.42895 -0.00004 17 5 H 1S 0.06719 -0.23541 -0.25904 -0.00001 -0.18863 18 6 H 1S 0.29952 -0.26072 0.20776 0.00002 0.12518 19 7 H 1S 0.29948 0.26076 0.20775 -0.00004 -0.12513 20 8 H 1S 0.06714 0.23539 -0.25907 0.00003 0.18862 21 9 H 1S 0.21871 -0.00027 0.09274 -0.00007 -0.30166 22 10 H 1S 0.21870 0.00029 0.09271 0.00006 0.30167 11 12 13 14 15 O V V V V Eigenvalues -- -0.33164 0.00025 0.06450 0.16535 0.16625 1 1 C 1S 0.00000 -0.00001 0.00000 0.07410 -0.17328 2 1PX 0.00006 -0.00007 0.00004 0.11833 -0.22198 3 1PY -0.00001 0.00002 -0.00001 0.18761 0.39801 4 1PZ -0.57747 0.56206 -0.40807 0.00002 -0.00004 5 2 C 1S -0.00001 -0.00001 0.00000 0.18610 0.01583 6 1PX -0.00002 -0.00001 -0.00002 0.58360 -0.01356 7 1PY 0.00000 -0.00001 0.00001 0.20906 0.19205 8 1PZ -0.40796 -0.42894 0.57756 -0.00001 0.00001 9 3 C 1S -0.00002 0.00002 0.00002 -0.18608 0.01535 10 1PX 0.00001 0.00000 0.00003 0.58364 0.01489 11 1PY 0.00001 -0.00001 -0.00002 -0.20952 0.19157 12 1PZ 0.40806 -0.42907 -0.57747 0.00001 -0.00001 13 4 C 1S 0.00000 0.00001 -0.00001 -0.07379 -0.17345 14 1PX -0.00008 -0.00008 -0.00005 0.11788 0.22222 15 1PY 0.00004 0.00002 0.00001 -0.18860 0.39764 16 1PZ 0.57756 0.56214 0.40795 0.00004 0.00001 17 5 H 1S -0.00001 0.00000 0.00001 0.15468 0.00606 18 6 H 1S 0.00001 0.00000 0.00001 0.02909 -0.21803 19 7 H 1S 0.00001 0.00000 0.00000 -0.02859 -0.21804 20 8 H 1S -0.00001 0.00000 0.00001 -0.15467 0.00570 21 9 H 1S 0.00000 -0.00001 -0.00001 0.03687 0.42139 22 10 H 1S 0.00000 0.00001 -0.00001 -0.03781 0.42131 16 17 18 19 20 V V V V V Eigenvalues -- 0.19252 0.20549 0.22124 0.22605 0.23556 1 1 C 1S 0.31030 -0.18938 -0.18613 -0.16726 -0.28167 2 1PX 0.27615 -0.08428 0.04979 0.00571 0.32624 3 1PY 0.27955 -0.27351 0.17438 -0.22821 -0.04252 4 1PZ 0.00002 0.00000 0.00001 0.00001 0.00004 5 2 C 1S -0.24482 0.49514 -0.26670 0.05066 0.15230 6 1PX 0.11387 -0.00034 0.21426 0.19408 -0.15393 7 1PY 0.37215 -0.04240 -0.21503 -0.46402 0.02012 8 1PZ 0.00000 0.00000 0.00001 0.00001 -0.00001 9 3 C 1S -0.24563 -0.49484 -0.26665 -0.05051 0.15212 10 1PX -0.11372 -0.00025 -0.21413 0.19408 0.15411 11 1PY 0.37231 0.04178 -0.21481 0.46403 0.02043 12 1PZ -0.00003 -0.00003 -0.00001 -0.00001 0.00002 13 4 C 1S 0.31065 0.18896 -0.18608 0.16740 -0.28167 14 1PX -0.27628 -0.08384 -0.04978 0.00598 -0.32653 15 1PY 0.27995 0.27307 0.17445 0.22805 -0.04233 16 1PZ -0.00005 -0.00001 -0.00002 -0.00001 -0.00004 17 5 H 1S 0.09537 0.01979 0.22357 0.08868 0.47684 18 6 H 1S -0.03225 -0.36762 0.45012 0.37767 -0.19132 19 7 H 1S -0.03182 0.36782 0.44986 -0.37780 -0.19148 20 8 H 1S 0.09523 -0.02002 0.22352 -0.08909 0.47715 21 9 H 1S -0.16524 -0.00746 0.12970 0.11745 -0.02955 22 10 H 1S -0.16523 0.00769 0.12963 -0.11745 -0.02957 21 22 V V Eigenvalues -- 0.23811 0.28435 1 1 C 1S -0.21094 -0.25656 2 1PX 0.39805 -0.13315 3 1PY 0.04623 0.18585 4 1PZ 0.00004 -0.00003 5 2 C 1S -0.05706 0.00175 6 1PX -0.19060 0.04436 7 1PY 0.02342 -0.07886 8 1PZ 0.00000 0.00000 9 3 C 1S 0.05717 -0.00173 10 1PX -0.19048 0.04436 11 1PY -0.02345 0.07884 12 1PZ -0.00001 0.00000 13 4 C 1S 0.21073 0.25652 14 1PX 0.39784 -0.13310 15 1PY -0.04623 -0.18587 16 1PZ 0.00005 -0.00002 17 5 H 1S 0.49744 0.07181 18 6 H 1S -0.07049 0.05195 19 7 H 1S 0.07036 -0.05195 20 8 H 1S -0.49712 -0.07182 21 9 H 1S 0.05184 -0.60487 22 10 H 1S -0.05185 0.60489 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.16011 2 1PX 0.00607 1.13649 3 1PY -0.08747 -0.04252 1.06492 4 1PZ 0.00001 0.00001 -0.00001 1.03513 5 2 C 1S 0.29767 0.15415 0.45901 0.00001 1.11973 6 1PX -0.16167 0.03335 -0.27015 -0.00001 -0.04110 7 1PY -0.46596 -0.20297 -0.57052 0.00001 0.06945 8 1PZ 0.00000 -0.00009 0.00003 0.95355 0.00000 9 3 C 1S -0.00933 -0.01500 0.00249 0.00000 0.26162 10 1PX 0.00357 0.01326 0.01009 0.00000 -0.47586 11 1PY -0.00046 -0.02152 0.00212 0.00000 0.04208 12 1PZ -0.00001 -0.00001 0.00001 0.01103 -0.00001 13 4 C 1S -0.12182 -0.09831 0.09795 -0.00002 -0.00933 14 1PX 0.09830 0.07499 -0.10751 0.00006 0.01500 15 1PY 0.09796 0.10753 -0.13990 0.00000 0.00248 16 1PZ 0.00001 0.00004 -0.00002 -0.29897 0.00000 17 5 H 1S 0.55572 -0.79454 -0.17499 -0.00007 -0.00913 18 6 H 1S -0.01605 -0.00218 -0.03410 0.00000 0.59622 19 7 H 1S 0.02398 0.00414 0.07048 0.00000 -0.01750 20 8 H 1S 0.03385 0.02723 -0.01608 0.00001 0.05029 21 9 H 1S 0.02273 0.07104 -0.03508 -0.00001 -0.02628 22 10 H 1S 0.53788 0.49863 -0.54597 0.00007 -0.00576 6 7 8 9 10 6 1PX 1.00138 7 1PY -0.02922 1.02079 8 1PZ 0.00000 0.00000 0.96486 9 3 C 1S 0.47586 0.04214 0.00000 1.11975 10 1PX -0.66761 -0.06739 -0.00002 0.04109 1.00137 11 1PY 0.06727 0.09142 0.00001 0.06945 0.02922 12 1PZ -0.00003 0.00000 0.29897 -0.00001 0.00000 13 4 C 1S -0.00357 -0.00046 0.00001 0.29764 0.16172 14 1PX 0.01325 0.02152 -0.00001 -0.15420 0.03327 15 1PY -0.01009 0.00213 0.00000 0.45898 0.27023 16 1PZ 0.00001 0.00000 0.01101 -0.00006 -0.00005 17 5 H 1S -0.00226 0.01097 0.00000 0.05030 -0.06155 18 6 H 1S -0.46263 0.62768 -0.00003 -0.01751 0.03870 19 7 H 1S -0.03870 -0.01035 0.00000 0.59623 0.46256 20 8 H 1S 0.06154 -0.00389 -0.00001 -0.00914 0.00226 21 9 H 1S -0.03082 0.01321 0.00000 -0.00577 -0.00070 22 10 H 1S 0.00069 0.02339 0.00000 -0.02628 0.03082 11 12 13 14 15 11 1PY 1.02078 12 1PZ 0.00000 0.96485 13 4 C 1S -0.46592 0.00004 1.16012 14 1PX 0.20304 -0.00012 -0.00605 1.13647 15 1PY -0.57049 0.00008 -0.08745 0.04252 1.06490 16 1PZ 0.00009 0.95355 0.00000 0.00001 0.00001 17 5 H 1S -0.00390 0.00001 0.03384 -0.02722 -0.01607 18 6 H 1S -0.01034 0.00000 0.02398 -0.00415 0.07049 19 7 H 1S 0.62772 0.00001 -0.01606 0.00219 -0.03411 20 8 H 1S 0.01098 0.00000 0.55573 0.79456 -0.17488 21 9 H 1S 0.02340 0.00000 0.53789 -0.49858 -0.54602 22 10 H 1S 0.01321 0.00000 0.02275 -0.07107 -0.03510 16 17 18 19 20 16 1PZ 1.03516 17 5 H 1S 0.00000 0.85744 18 6 H 1S -0.00001 -0.00878 0.85183 19 7 H 1S 0.00001 -0.01107 -0.00260 0.85183 20 8 H 1S 0.00010 -0.00390 -0.01107 -0.00877 0.85745 21 9 H 1S -0.00004 -0.00004 0.01884 0.07144 -0.00643 22 10 H 1S 0.00001 -0.00642 0.07145 0.01884 -0.00004 21 22 21 9 H 1S 0.78733 22 10 H 1S 0.32257 0.78732 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.16011 2 1PX 0.00000 1.13649 3 1PY 0.00000 0.00000 1.06492 4 1PZ 0.00000 0.00000 0.00000 1.03513 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11973 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00138 7 1PY 0.00000 1.02079 8 1PZ 0.00000 0.00000 0.96486 9 3 C 1S 0.00000 0.00000 0.00000 1.11975 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00137 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02078 12 1PZ 0.00000 0.96485 13 4 C 1S 0.00000 0.00000 1.16012 14 1PX 0.00000 0.00000 0.00000 1.13647 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06490 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.03516 17 5 H 1S 0.00000 0.85744 18 6 H 1S 0.00000 0.00000 0.85183 19 7 H 1S 0.00000 0.00000 0.00000 0.85183 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85745 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.78733 22 10 H 1S 0.00000 0.78732 Gross orbital populations: 1 1 1 C 1S 1.16011 2 1PX 1.13649 3 1PY 1.06492 4 1PZ 1.03513 5 2 C 1S 1.11973 6 1PX 1.00138 7 1PY 1.02079 8 1PZ 0.96486 9 3 C 1S 1.11975 10 1PX 1.00137 11 1PY 1.02078 12 1PZ 0.96485 13 4 C 1S 1.16012 14 1PX 1.13647 15 1PY 1.06490 16 1PZ 1.03516 17 5 H 1S 0.85744 18 6 H 1S 0.85183 19 7 H 1S 0.85183 20 8 H 1S 0.85745 21 9 H 1S 0.78733 22 10 H 1S 0.78732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.396655 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.106761 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.106743 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.396642 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857444 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851826 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851827 0.000000 0.000000 0.000000 8 H 0.000000 0.857446 0.000000 0.000000 9 H 0.000000 0.000000 0.787334 0.000000 10 H 0.000000 0.000000 0.000000 0.787322 Mulliken charges: 1 1 C -0.396655 2 C -0.106761 3 C -0.106743 4 C -0.396642 5 H 0.142556 6 H 0.148174 7 H 0.148173 8 H 0.142554 9 H 0.212666 10 H 0.212678 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041421 2 C 0.041413 3 C 0.041430 4 C -0.041422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0144 Z= 0.0000 Tot= 0.0144 N-N= 7.318132874531D+01 E-N=-1.191778588444D+02 KE=-1.315375066598D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.108812 -1.096286 2 O -0.871713 -0.858829 3 O -0.860005 -0.850570 4 O -0.653954 -0.656934 5 O -0.642104 -0.614487 6 O -0.583914 -0.536263 7 O -0.482493 -0.438422 8 O -0.462522 -0.423753 9 O -0.432668 -0.405797 10 O -0.391618 -0.375652 11 O -0.331638 -0.319884 12 V 0.000248 -0.258890 13 V 0.064500 -0.211603 14 V 0.165349 -0.141264 15 V 0.166248 -0.212866 16 V 0.192521 -0.160176 17 V 0.205487 -0.211373 18 V 0.221244 -0.206130 19 V 0.226046 -0.153316 20 V 0.235562 -0.204214 21 V 0.238110 -0.186483 22 V 0.284348 -0.184448 Total kinetic energy from orbitals=-1.315375066598D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.072916694 -0.134279279 0.000005066 2 6 -0.064952165 -0.017634072 0.000007546 3 6 -0.043725148 0.051275812 -0.000016191 4 6 0.136062230 0.069620213 0.000003222 5 1 -0.004931628 -0.000899732 -0.000001900 6 1 -0.003751298 0.005599218 0.000000897 7 1 -0.006260394 -0.002499313 0.000001623 8 1 -0.003558937 0.003521504 0.000001620 9 1 0.011615729 0.182474707 0.000013102 10 1 -0.093415083 -0.157179058 -0.000014984 ------------------------------------------------------------------- Cartesian Forces: Max 0.182474707 RMS 0.063974775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.726375394 RMS 0.235946088 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01627 0.01846 0.01847 0.02064 0.02064 Eigenvalues --- 0.02066 0.02066 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.35418 0.35419 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40297 0.45316 0.45332 RFO step: Lambda=-1.24722400D+00 EMin= 1.62747376D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.326 Iteration 1 RMS(Cart)= 0.25971801 RMS(Int)= 0.01481292 Iteration 2 RMS(Cart)= 0.02445540 RMS(Int)= 0.00012552 Iteration 3 RMS(Cart)= 0.00033731 RMS(Int)= 0.00000003 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64892 0.02543 0.00000 0.00487 0.00487 2.65380 R2 2.02201 0.00325 0.00000 0.00065 0.00065 2.02266 R3 2.02201 -0.08941 0.00000 -0.01799 -0.01799 2.00402 R4 2.71151 0.31862 0.00000 0.06292 0.06292 2.77443 R5 2.05001 -0.00673 0.00000 -0.00137 -0.00137 2.04864 R6 2.64911 0.02536 0.00000 0.00486 0.00486 2.65397 R7 2.05000 -0.00673 0.00000 -0.00137 -0.00137 2.04863 R8 2.02201 0.00324 0.00000 0.00065 0.00065 2.02266 R9 2.02201 -0.08940 0.00000 -0.01799 -0.01799 2.00402 A1 2.09440 -0.10235 0.00000 -0.02370 -0.02370 2.07069 A2 2.09440 0.21242 0.00000 0.04919 0.04919 2.14359 A3 2.09440 -0.11007 0.00000 -0.02549 -0.02549 2.06891 A4 1.87077 0.72634 0.00000 0.16132 0.16132 2.03209 A5 2.20681 -0.36286 0.00000 -0.08059 -0.08059 2.12622 A6 2.20561 -0.36349 0.00000 -0.08073 -0.08073 2.12487 A7 1.87074 0.72638 0.00000 0.16133 0.16133 2.03207 A8 2.20561 -0.36350 0.00000 -0.08074 -0.08074 2.12488 A9 2.20683 -0.36288 0.00000 -0.08059 -0.08059 2.12623 A10 2.09440 -0.10236 0.00000 -0.02370 -0.02370 2.07069 A11 2.09440 0.21243 0.00000 0.04919 0.04919 2.14359 A12 2.09440 -0.11008 0.00000 -0.02549 -0.02549 2.06890 D1 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D2 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D3 0.00012 0.00003 0.00000 0.00001 0.00001 0.00012 D4 -3.14150 0.00003 0.00000 0.00001 0.00001 -3.14150 D5 -0.00008 0.00002 0.00000 0.00001 0.00001 -0.00007 D6 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D7 3.14154 0.00002 0.00000 0.00000 0.00000 3.14155 D8 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D9 -3.14146 -0.00001 0.00000 0.00000 0.00000 -3.14146 D10 0.00014 0.00003 0.00000 0.00001 0.00001 0.00014 D11 0.00003 0.00001 0.00000 0.00000 0.00000 0.00003 D12 -3.14156 0.00004 0.00000 0.00001 0.00001 -3.14155 Item Value Threshold Converged? Maximum Force 0.726375 0.000450 NO RMS Force 0.235946 0.000300 NO Maximum Displacement 0.810207 0.001800 NO RMS Displacement 0.275807 0.001200 NO Predicted change in Energy=-3.963407D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629306 -0.791425 0.000014 2 6 0 0.756787 -0.565845 0.000012 3 6 0 1.190614 0.836762 0.000000 4 6 0 0.173845 1.805565 -0.000099 5 1 0 -0.984806 -1.801008 0.000133 6 1 0 1.468972 -1.383190 0.000045 7 1 0 2.239886 1.109288 -0.000030 8 1 0 0.450406 2.839563 -0.000238 9 1 0 -0.857053 1.556827 -0.000035 10 1 0 -1.339756 -0.004103 -0.000104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404329 0.000000 3 C 2.441946 1.468167 0.000000 4 C 2.718346 2.442009 1.404421 0.000000 5 H 1.070346 2.135129 3.419106 3.788119 0.000000 6 H 2.180127 1.084094 2.237336 3.441731 2.489097 7 H 3.441652 2.237332 1.084086 2.180213 4.343785 8 H 3.788120 3.419163 2.135209 1.070345 4.857441 9 H 2.359270 2.666499 2.170583 1.060481 3.360264 10 H 1.060479 2.170495 2.666426 2.359213 1.831627 6 7 8 9 10 6 H 0.000000 7 H 2.608976 0.000000 8 H 4.343860 2.489195 0.000000 9 H 3.748879 3.129109 1.831628 0.000000 10 H 3.129031 3.748797 3.360226 1.633862 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.359141 -0.584840 -0.000037 2 6 0 -0.734119 0.672732 -0.000034 3 6 0 0.734048 0.672801 -0.000022 4 6 0 1.359205 -0.584805 0.000077 5 1 0 -2.428687 -0.626196 -0.000155 6 1 0 -1.304568 1.594604 -0.000067 7 1 0 1.304408 1.594719 0.000008 8 1 0 2.428754 -0.626078 0.000215 9 1 0 0.816999 -1.496196 0.000013 10 1 0 -0.816863 -1.496185 0.000081 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1436819 6.8355046 4.8869763 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.0768154335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wtc14\Desktop\computational year3\exercise 1\dienophile_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.654586041426E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.079853592 -0.013929759 0.000000327 2 6 -0.067313142 0.003377925 0.000006470 3 6 -0.057525025 0.035272227 -0.000015596 4 6 0.073830992 -0.033639927 0.000006471 5 1 -0.005612708 -0.001378295 -0.000002314 6 1 -0.000404878 0.003996256 0.000001132 7 1 -0.002592872 -0.003065491 0.000001473 8 1 -0.003851744 0.004300979 0.000001869 9 1 -0.007978636 0.003210230 -0.000001484 10 1 -0.008405578 0.001855856 0.000001650 ------------------------------------------------------------------- Cartesian Forces: Max 0.079853592 RMS 0.027383739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062911253 RMS 0.020618601 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.29D-01 DEPred=-3.96D-01 R= 3.25D-01 Trust test= 3.25D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01627 0.01846 0.01847 0.02064 0.02064 Eigenvalues --- 0.02066 0.02066 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16371 0.22000 0.35417 Eigenvalues --- 0.35419 0.36862 0.37230 0.37230 0.37230 Eigenvalues --- 0.38928 0.45038 0.45324 4.31366 RFO step: Lambda=-4.81424414D-02 EMin= 1.62747376D-02 Quartic linear search produced a step of 0.54088. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.923 Iteration 1 RMS(Cart)= 0.16198891 RMS(Int)= 0.00854726 Iteration 2 RMS(Cart)= 0.01376566 RMS(Int)= 0.00004681 Iteration 3 RMS(Cart)= 0.00006321 RMS(Int)= 0.00000019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65380 -0.06282 0.00264 -0.18462 -0.18199 2.47181 R2 2.02266 0.00316 0.00035 0.00984 0.01020 2.03286 R3 2.00402 0.00701 -0.00973 0.04727 0.03754 2.04156 R4 2.77443 0.00636 0.03403 -0.06324 -0.02921 2.74522 R5 2.04864 -0.00328 -0.00074 -0.00980 -0.01054 2.03810 R6 2.65397 -0.06291 0.00263 -0.18492 -0.18229 2.47168 R7 2.04863 -0.00328 -0.00074 -0.00981 -0.01055 2.03808 R8 2.02266 0.00316 0.00035 0.00983 0.01018 2.03284 R9 2.00402 0.00700 -0.00973 0.04725 0.03752 2.04154 A1 2.07069 0.00318 -0.01282 0.04805 0.03523 2.10592 A2 2.14359 0.00342 0.02661 -0.03127 -0.00467 2.13892 A3 2.06891 -0.00660 -0.01379 -0.01678 -0.03056 2.03834 A4 2.03209 0.04394 0.08726 0.03955 0.12680 2.15890 A5 2.12622 -0.01959 -0.04359 -0.00362 -0.04721 2.07901 A6 2.12487 -0.02435 -0.04367 -0.03592 -0.07959 2.04528 A7 2.03207 0.04394 0.08726 0.03953 0.12679 2.15887 A8 2.12488 -0.02434 -0.04367 -0.03588 -0.07955 2.04533 A9 2.12623 -0.01960 -0.04359 -0.00365 -0.04724 2.07899 A10 2.07069 0.00318 -0.01282 0.04804 0.03522 2.10591 A11 2.14359 0.00341 0.02661 -0.03130 -0.00470 2.13889 A12 2.06890 -0.00659 -0.01379 -0.01673 -0.03052 2.03838 D1 -3.14148 0.00000 0.00000 -0.00005 -0.00005 -3.14153 D2 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00006 D3 0.00012 0.00000 0.00000 -0.00005 -0.00004 0.00008 D4 -3.14150 0.00000 0.00000 -0.00003 -0.00002 -3.14152 D5 -0.00007 0.00000 0.00000 0.00004 0.00005 -0.00003 D6 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D7 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D8 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D9 -3.14146 0.00000 0.00000 -0.00008 -0.00008 -3.14154 D10 0.00014 0.00000 0.00000 -0.00006 -0.00006 0.00009 D11 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 D12 -3.14155 0.00000 0.00001 0.00001 0.00001 -3.14154 Item Value Threshold Converged? Maximum Force 0.062911 0.000450 NO RMS Force 0.020619 0.000300 NO Maximum Displacement 0.372636 0.001800 NO RMS Displacement 0.155281 0.001200 NO Predicted change in Energy=-3.365391D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603214 -0.896670 0.000025 2 6 0 0.650887 -0.524965 0.000018 3 6 0 1.080134 0.862879 -0.000035 4 6 0 0.254888 1.877629 -0.000111 5 1 0 -0.866211 -1.939767 0.000124 6 1 0 1.421820 -1.279191 0.000061 7 1 0 2.142247 1.050199 -0.000040 8 1 0 0.626701 2.887062 -0.000201 9 1 0 -0.818353 1.754017 -0.000061 10 1 0 -1.419309 -0.188760 -0.000082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308026 0.000000 3 C 2.435092 1.452709 0.000000 4 C 2.903976 2.435010 1.307955 0.000000 5 H 1.075741 2.074427 3.412196 3.978615 0.000000 6 H 2.060845 1.078515 2.169150 3.365596 2.381480 7 H 3.365688 2.169170 1.078505 2.060767 4.241547 8 H 3.978608 3.412113 2.074348 1.075733 5.052432 9 H 2.659404 2.711535 2.097231 1.080336 3.694094 10 H 1.080346 2.097318 2.711671 2.659492 1.836285 6 7 8 9 10 6 H 0.000000 7 H 2.438252 0.000000 8 H 4.241448 2.381375 0.000000 9 H 3.770772 3.043108 1.836293 0.000000 10 H 3.043198 3.770902 3.694163 2.033601 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452018 -0.509663 -0.000052 2 6 0 -0.726318 0.578589 -0.000045 3 6 0 0.726391 0.578549 0.000008 4 6 0 1.451957 -0.509707 0.000084 5 1 0 -2.526249 -0.452672 -0.000152 6 1 0 -1.219044 1.537972 -0.000088 7 1 0 1.219208 1.537874 0.000012 8 1 0 2.526183 -0.452794 0.000173 9 1 0 1.016716 -1.498490 0.000034 10 1 0 -1.016885 -1.498504 0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0901874 6.2235891 4.8055113 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.4964991363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wtc14\Desktop\computational year3\exercise 1\dienophile_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000003 0.000030 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.516308009202E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036179445 -0.012523136 -0.000001322 2 6 0.031515239 0.001920379 0.000003031 3 6 0.024983135 -0.019464747 -0.000002823 4 6 -0.022856591 0.030842779 0.000000731 5 1 -0.007267161 -0.002785720 -0.000001237 6 1 0.010856136 -0.003508877 0.000001593 7 1 0.010951799 -0.003238427 -0.000000107 8 1 -0.004428288 0.006412840 0.000000339 9 1 -0.002564053 0.005149049 -0.000002373 10 1 -0.005010771 -0.002804142 0.000002170 ------------------------------------------------------------------- Cartesian Forces: Max 0.036179445 RMS 0.013400715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051731753 RMS 0.014057654 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.38D-02 DEPred=-3.37D-02 R= 4.11D-01 Trust test= 4.11D-01 RLast= 3.52D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01627 0.01850 0.01850 0.02064 0.02064 Eigenvalues --- 0.02066 0.02066 0.14882 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16537 0.22000 0.32801 Eigenvalues --- 0.35419 0.35839 0.37211 0.37230 0.37230 Eigenvalues --- 0.38994 0.45324 0.55492 1.35136 RFO step: Lambda=-4.49472756D-03 EMin= 1.62747376D-02 Quartic linear search produced a step of -0.25068. Iteration 1 RMS(Cart)= 0.03810327 RMS(Int)= 0.00054919 Iteration 2 RMS(Cart)= 0.00057356 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47181 0.05161 0.04562 0.00926 0.05488 2.52669 R2 2.03286 0.00448 -0.00256 0.01333 0.01078 2.04363 R3 2.04156 0.00195 -0.00941 0.02263 0.01322 2.05478 R4 2.74522 0.02062 0.00732 0.01836 0.02568 2.77091 R5 2.03810 0.01021 0.00264 0.01744 0.02008 2.05818 R6 2.47168 0.05173 0.04570 0.00937 0.05506 2.52674 R7 2.03808 0.01022 0.00264 0.01746 0.02010 2.05818 R8 2.03284 0.00449 -0.00255 0.01335 0.01079 2.04363 R9 2.04154 0.00196 -0.00941 0.02264 0.01324 2.05478 A1 2.10592 0.00495 -0.00883 0.05227 0.04344 2.14936 A2 2.13892 0.00304 0.00117 -0.01363 -0.01246 2.12646 A3 2.03834 -0.00799 0.00766 -0.03865 -0.03098 2.00736 A4 2.15890 0.00810 -0.03179 0.03027 -0.00151 2.15738 A5 2.07901 0.00113 0.01184 0.01669 0.02853 2.10753 A6 2.04528 -0.00923 0.01995 -0.04697 -0.02701 2.01827 A7 2.15887 0.00811 -0.03178 0.03029 -0.00149 2.15737 A8 2.04533 -0.00924 0.01994 -0.04700 -0.02705 2.01827 A9 2.07899 0.00113 0.01184 0.01670 0.02855 2.10754 A10 2.10591 0.00495 -0.00883 0.05229 0.04346 2.14937 A11 2.13889 0.00304 0.00118 -0.01362 -0.01244 2.12645 A12 2.03838 -0.00800 0.00765 -0.03867 -0.03102 2.00737 D1 -3.14153 0.00000 0.00001 -0.00009 -0.00008 3.14158 D2 0.00006 0.00000 0.00001 -0.00006 -0.00005 0.00000 D3 0.00008 0.00000 0.00001 -0.00014 -0.00013 -0.00005 D4 -3.14152 0.00000 0.00001 -0.00010 -0.00010 3.14157 D5 -0.00003 0.00000 -0.00001 0.00005 0.00004 0.00001 D6 -3.14159 0.00000 0.00001 -0.00005 -0.00004 3.14156 D7 3.14157 0.00000 -0.00001 0.00002 0.00001 3.14158 D8 0.00001 0.00000 0.00001 -0.00008 -0.00007 -0.00006 D9 -3.14154 0.00000 0.00002 -0.00011 -0.00009 3.14156 D10 0.00009 0.00000 0.00001 -0.00016 -0.00015 -0.00006 D11 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D12 -3.14154 0.00000 0.00000 -0.00006 -0.00007 3.14158 Item Value Threshold Converged? Maximum Force 0.051732 0.000450 NO RMS Force 0.014058 0.000300 NO Maximum Displacement 0.111910 0.001800 NO RMS Displacement 0.038042 0.001200 NO Predicted change in Energy=-4.172922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614181 -0.915517 0.000035 2 6 0 0.668337 -0.537501 0.000023 3 6 0 1.101601 0.863327 -0.000060 4 6 0 0.256424 1.899424 -0.000121 5 1 0 -0.925431 -1.951203 0.000082 6 1 0 1.467154 -1.277852 0.000058 7 1 0 2.178913 1.023411 -0.000024 8 1 0 0.584235 2.929988 -0.000152 9 1 0 -0.821937 1.759971 -0.000167 10 1 0 -1.425526 -0.191616 0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337066 0.000000 3 C 2.471476 1.466301 0.000000 4 C 2.946497 2.471492 1.337094 0.000000 5 H 1.081444 2.130410 3.468492 4.027916 0.000000 6 H 2.112638 1.089141 2.172159 3.400139 2.485531 7 H 3.400119 2.172162 1.089141 2.112667 4.299451 8 H 4.027916 3.468509 2.130436 1.081445 5.109316 9 H 2.683543 2.738484 2.122255 1.087341 3.712617 10 H 1.087342 2.122238 2.738480 2.683543 1.829273 6 7 8 9 10 6 H 0.000000 7 H 2.408819 0.000000 8 H 4.299473 2.485565 0.000000 9 H 3.803723 3.089922 1.829278 0.000000 10 H 3.089904 3.803718 3.712620 2.042796 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473241 -0.519772 -0.000065 2 6 0 -0.733158 0.593791 -0.000053 3 6 0 0.733143 0.593808 0.000029 4 6 0 1.473256 -0.519768 0.000090 5 1 0 -2.554651 -0.511112 -0.000112 6 1 0 -1.204426 1.575695 -0.000088 7 1 0 1.204393 1.575720 -0.000007 8 1 0 2.554666 -0.511095 0.000121 9 1 0 1.021406 -1.508779 0.000136 10 1 0 -1.021389 -1.508783 -0.000055 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1736739 6.0762587 4.6697439 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.9146219054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wtc14\Desktop\computational year3\exercise 1\dienophile_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000002 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.474781810217E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000424573 0.000511991 0.000002506 2 6 -0.002585122 -0.001483403 -0.000003425 3 6 -0.001317884 0.002711798 0.000004786 4 6 0.000084606 -0.000689363 -0.000002640 5 1 -0.000730359 0.001818757 -0.000000155 6 1 0.001963380 -0.000625564 0.000000026 7 1 0.001971719 -0.000590966 -0.000000787 8 1 -0.001629334 -0.001090956 -0.000000161 9 1 0.002103510 0.003579134 0.000000930 10 1 -0.000285090 -0.004141429 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.004141429 RMS 0.001522452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006072532 RMS 0.002486189 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.15D-03 DEPred=-4.17D-03 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D-01 3.9340D-01 Trust test= 9.95D-01 RLast= 1.31D-01 DXMaxT set to 3.93D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01627 0.01856 0.01857 0.02064 0.02064 Eigenvalues --- 0.02066 0.02066 0.12477 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.17114 0.22000 0.32729 Eigenvalues --- 0.35419 0.35720 0.37230 0.37230 0.37307 Eigenvalues --- 0.39351 0.45324 0.66853 1.37079 RFO step: Lambda=-4.36408348D-04 EMin= 1.62747376D-02 Quartic linear search produced a step of 0.04357. Iteration 1 RMS(Cart)= 0.01631245 RMS(Int)= 0.00011690 Iteration 2 RMS(Cart)= 0.00012218 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52669 0.00108 0.00239 -0.00641 -0.00402 2.52267 R2 2.04363 -0.00153 0.00047 -0.00288 -0.00241 2.04123 R3 2.05478 -0.00254 0.00058 -0.00116 -0.00058 2.05420 R4 2.77091 0.00410 0.00112 0.00382 0.00494 2.77585 R5 2.05818 0.00187 0.00087 0.00723 0.00811 2.06628 R6 2.52674 0.00104 0.00240 -0.00651 -0.00411 2.52263 R7 2.05818 0.00186 0.00088 0.00723 0.00810 2.06628 R8 2.04363 -0.00153 0.00047 -0.00288 -0.00241 2.04122 R9 2.05478 -0.00255 0.00058 -0.00116 -0.00058 2.05419 A1 2.14936 -0.00058 0.00189 0.00902 0.01092 2.16028 A2 2.12646 0.00366 -0.00054 0.01134 0.01080 2.13726 A3 2.00736 -0.00308 -0.00135 -0.02036 -0.02171 1.98565 A4 2.15738 0.00607 -0.00007 0.00848 0.00841 2.16580 A5 2.10753 -0.00213 0.00124 0.00603 0.00728 2.11481 A6 2.01827 -0.00394 -0.00118 -0.01451 -0.01569 2.00258 A7 2.15737 0.00607 -0.00007 0.00848 0.00842 2.16579 A8 2.01827 -0.00394 -0.00118 -0.01450 -0.01568 2.00259 A9 2.10754 -0.00214 0.00124 0.00602 0.00727 2.11481 A10 2.14937 -0.00058 0.00189 0.00902 0.01091 2.16028 A11 2.12645 0.00366 -0.00054 0.01134 0.01080 2.13725 A12 2.00737 -0.00308 -0.00135 -0.02036 -0.02171 1.98566 D1 3.14158 0.00000 0.00000 0.00000 -0.00001 3.14157 D2 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D3 -0.00005 0.00000 -0.00001 0.00004 0.00003 -0.00001 D4 3.14157 0.00000 0.00000 0.00001 0.00001 3.14157 D5 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D6 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D7 3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14155 D8 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D9 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D10 -0.00006 0.00000 -0.00001 0.00005 0.00004 -0.00001 D11 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D12 3.14158 0.00000 0.00000 -0.00002 -0.00003 3.14156 Item Value Threshold Converged? Maximum Force 0.006073 0.000450 NO RMS Force 0.002486 0.000300 NO Maximum Displacement 0.054516 0.001800 NO RMS Displacement 0.016320 0.001200 NO Predicted change in Energy=-2.217850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613958 -0.925482 0.000045 2 6 0 0.663298 -0.537301 0.000021 3 6 0 1.097327 0.866027 -0.000037 4 6 0 0.262256 1.907501 -0.000124 5 1 0 -0.927425 -1.959167 0.000069 6 1 0 1.476827 -1.267891 0.000051 7 1 0 2.181267 1.009766 -0.000025 8 1 0 0.587104 2.937664 -0.000164 9 1 0 -0.818279 1.788820 -0.000172 10 1 0 -1.438828 -0.217503 0.000034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334940 0.000000 3 C 2.477499 1.468915 0.000000 4 C 2.965390 2.477476 1.334921 0.000000 5 H 1.080170 2.133566 3.475823 4.045548 0.000000 6 H 2.118637 1.093431 2.167400 3.399749 2.501658 7 H 3.399774 2.167406 1.093428 2.118616 4.298666 8 H 4.045546 3.475800 2.133544 1.080168 5.125695 9 H 2.721981 2.757881 2.126286 1.087032 3.749576 10 H 1.087035 2.126312 2.757920 2.722008 1.815193 6 7 8 9 10 6 H 0.000000 7 H 2.384105 0.000000 8 H 4.298639 2.501628 0.000000 9 H 3.822432 3.099064 1.815198 0.000000 10 H 3.099090 3.822470 3.749597 2.100099 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482704 -0.516024 -0.000071 2 6 0 -0.734447 0.589497 -0.000047 3 6 0 0.734467 0.589486 0.000011 4 6 0 1.482687 -0.516037 0.000098 5 1 0 -2.562857 -0.510057 -0.000094 6 1 0 -1.192029 1.582578 -0.000077 7 1 0 1.192076 1.582552 -0.000001 8 1 0 2.562838 -0.510091 0.000138 9 1 0 1.050025 -1.513255 0.000146 10 1 0 -1.050074 -1.513258 -0.000060 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2921650 6.0140291 4.6391230 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.8391667075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wtc14\Desktop\computational year3\exercise 1\dienophile_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.471688346956E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002057794 0.000704787 -0.000000691 2 6 0.000804536 -0.000379476 0.000000685 3 6 0.000891414 -0.000161988 -0.000001117 4 6 -0.002111368 0.000599259 -0.000000744 5 1 0.000308707 0.000659540 0.000000689 6 1 -0.000293861 -0.000156939 -0.000000559 7 1 -0.000151592 0.000293818 0.000001097 8 1 -0.000118553 -0.000716054 -0.000000062 9 1 0.002128724 0.002055782 0.000000813 10 1 0.000599787 -0.002898727 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.002898727 RMS 0.000999297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004312165 RMS 0.001717200 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.09D-04 DEPred=-2.22D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 4.85D-02 DXNew= 6.6161D-01 1.4557D-01 Trust test= 1.39D+00 RLast= 4.85D-02 DXMaxT set to 3.93D-01 ITU= 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01627 0.01859 0.01860 0.02064 0.02064 Eigenvalues --- 0.02066 0.02066 0.10370 0.16000 0.16000 Eigenvalues --- 0.16000 0.16144 0.17738 0.22000 0.33073 Eigenvalues --- 0.35306 0.35419 0.37230 0.37230 0.37403 Eigenvalues --- 0.40232 0.45324 0.60818 1.14874 RFO step: Lambda=-9.48168856D-05 EMin= 1.62747367D-02 Quartic linear search produced a step of 0.63008. Iteration 1 RMS(Cart)= 0.01548108 RMS(Int)= 0.00010270 Iteration 2 RMS(Cart)= 0.00010197 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52267 0.00155 -0.00253 0.00032 -0.00221 2.52046 R2 2.04123 -0.00072 -0.00152 -0.00042 -0.00194 2.03928 R3 2.05420 -0.00234 -0.00037 -0.00361 -0.00398 2.05022 R4 2.77585 0.00217 0.00311 -0.00005 0.00307 2.77891 R5 2.06628 -0.00011 0.00511 -0.00200 0.00311 2.06939 R6 2.52263 0.00158 -0.00259 0.00047 -0.00212 2.52051 R7 2.06628 -0.00011 0.00511 -0.00199 0.00312 2.06940 R8 2.04122 -0.00072 -0.00152 -0.00041 -0.00193 2.03929 R9 2.05419 -0.00234 -0.00037 -0.00360 -0.00397 2.05023 A1 2.16028 -0.00138 0.00688 -0.00396 0.00292 2.16320 A2 2.13726 0.00255 0.00680 0.00543 0.01223 2.14949 A3 1.98565 -0.00117 -0.01368 -0.00147 -0.01515 1.97050 A4 2.16580 0.00431 0.00530 0.00225 0.00755 2.17335 A5 2.11481 -0.00248 0.00458 -0.00463 -0.00005 2.11476 A6 2.00258 -0.00183 -0.00989 0.00238 -0.00750 1.99508 A7 2.16579 0.00431 0.00530 0.00226 0.00756 2.17335 A8 2.00259 -0.00183 -0.00988 0.00235 -0.00753 1.99506 A9 2.11481 -0.00248 0.00458 -0.00461 -0.00004 2.11477 A10 2.16028 -0.00138 0.00688 -0.00395 0.00293 2.16320 A11 2.13725 0.00255 0.00680 0.00544 0.01225 2.14950 A12 1.98566 -0.00117 -0.01368 -0.00150 -0.01517 1.97049 D1 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D2 -0.00003 0.00000 -0.00002 0.00005 0.00003 0.00000 D3 -0.00001 0.00000 0.00002 -0.00004 -0.00002 -0.00003 D4 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14156 D5 -0.00005 0.00000 -0.00004 0.00004 0.00000 -0.00005 D6 3.14157 0.00000 0.00001 -0.00004 -0.00004 3.14153 D7 3.14155 0.00000 -0.00002 0.00002 0.00000 3.14155 D8 -0.00002 0.00000 0.00002 -0.00006 -0.00004 -0.00006 D9 3.14159 0.00000 0.00002 -0.00005 -0.00003 3.14156 D10 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 D11 -0.00003 0.00000 -0.00003 0.00004 0.00001 -0.00001 D12 3.14156 0.00000 -0.00002 0.00006 0.00004 -3.14159 Item Value Threshold Converged? Maximum Force 0.004312 0.000450 NO RMS Force 0.001717 0.000300 NO Maximum Displacement 0.055112 0.001800 NO RMS Displacement 0.015470 0.001200 NO Predicted change in Energy=-1.013256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614582 -0.934173 0.000038 2 6 0 0.658590 -0.536707 0.000011 3 6 0 1.093096 0.868171 -0.000049 4 6 0 0.266620 1.915049 -0.000136 5 1 0 -0.922963 -1.968316 0.000087 6 1 0 1.478809 -1.262262 0.000038 7 1 0 2.179724 1.003954 0.000000 8 1 0 0.595930 2.942722 -0.000154 9 1 0 -0.813962 1.817984 -0.000183 10 1 0 -1.451672 -0.243989 0.000046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333771 0.000000 3 C 2.482864 1.470537 0.000000 4 C 2.982379 2.482891 1.333798 0.000000 5 H 1.079143 2.133263 3.479965 4.061482 0.000000 6 H 2.118945 1.095075 2.165068 3.400692 2.503401 7 H 3.400659 2.165060 1.095078 2.118976 4.296633 8 H 4.061484 3.479993 2.133292 1.079146 5.140557 9 H 2.759369 2.777225 2.130496 1.084933 3.787868 10 H 1.084930 2.130467 2.777184 2.759344 1.803562 6 7 8 9 10 6 H 0.000000 7 H 2.372134 0.000000 8 H 4.296669 2.503443 0.000000 9 H 3.839884 3.102386 1.803561 0.000000 10 H 3.102354 3.839844 3.787849 2.158334 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491179 -0.513176 -0.000071 2 6 0 -0.735281 0.585716 -0.000044 3 6 0 0.735256 0.585731 0.000016 4 6 0 1.491200 -0.513162 0.000103 5 1 0 -2.570267 -0.502236 -0.000120 6 1 0 -1.186096 1.583691 -0.000070 7 1 0 1.186037 1.583726 -0.000033 8 1 0 2.570290 -0.502196 0.000121 9 1 0 1.079194 -1.516820 0.000150 10 1 0 -1.079140 -1.516818 -0.000079 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4263449 5.9567499 4.6118406 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7812256496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wtc14\Desktop\computational year3\exercise 1\dienophile_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.470333154627E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003012889 0.000415417 0.000002759 2 6 0.002341114 0.000818943 -0.000001163 3 6 0.001452487 -0.001969743 0.000001717 4 6 -0.002700719 0.001331684 0.000000639 5 1 0.000755642 -0.000359816 -0.000000571 6 1 -0.000989435 -0.000011750 -0.000000579 7 1 -0.000813280 0.000570685 -0.000000465 8 1 0.000827714 -0.000133103 -0.000000777 9 1 0.001379255 0.000663483 -0.000000241 10 1 0.000760111 -0.001325800 -0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.003012889 RMS 0.001132932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002690917 RMS 0.001146166 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.36D-04 DEPred=-1.01D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 6.6161D-01 9.8626D-02 Trust test= 1.34D+00 RLast= 3.29D-02 DXMaxT set to 3.93D-01 ITU= 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01627 0.01860 0.01860 0.02064 0.02064 Eigenvalues --- 0.02066 0.02066 0.10775 0.16000 0.16000 Eigenvalues --- 0.16000 0.16191 0.17020 0.22000 0.32051 Eigenvalues --- 0.34271 0.35419 0.37230 0.37230 0.37678 Eigenvalues --- 0.41708 0.45326 0.50204 1.01040 RFO step: Lambda=-5.64043752D-05 EMin= 1.62747340D-02 Quartic linear search produced a step of 0.50368. Iteration 1 RMS(Cart)= 0.01200678 RMS(Int)= 0.00005701 Iteration 2 RMS(Cart)= 0.00005830 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52046 0.00181 -0.00111 0.00126 0.00015 2.52061 R2 2.03928 0.00013 -0.00098 0.00079 -0.00019 2.03910 R3 2.05022 -0.00143 -0.00200 -0.00210 -0.00410 2.04612 R4 2.77891 0.00049 0.00154 -0.00176 -0.00022 2.77870 R5 2.06939 -0.00073 0.00157 -0.00137 0.00020 2.06959 R6 2.52051 0.00177 -0.00107 0.00110 0.00003 2.52054 R7 2.06940 -0.00074 0.00157 -0.00138 0.00019 2.06959 R8 2.03929 0.00013 -0.00097 0.00078 -0.00019 2.03910 R9 2.05023 -0.00143 -0.00200 -0.00211 -0.00411 2.04612 A1 2.16320 -0.00149 0.00147 -0.00496 -0.00349 2.15971 A2 2.14949 0.00130 0.00616 0.00249 0.00865 2.15814 A3 1.97050 0.00019 -0.00763 0.00247 -0.00516 1.96534 A4 2.17335 0.00269 0.00380 0.00180 0.00560 2.17895 A5 2.11476 -0.00203 -0.00002 -0.00382 -0.00384 2.11092 A6 1.99508 -0.00066 -0.00378 0.00202 -0.00176 1.99332 A7 2.17335 0.00269 0.00381 0.00178 0.00559 2.17895 A8 1.99506 -0.00065 -0.00379 0.00206 -0.00174 1.99333 A9 2.11477 -0.00203 -0.00002 -0.00384 -0.00386 2.11091 A10 2.16320 -0.00149 0.00147 -0.00498 -0.00350 2.15970 A11 2.14950 0.00130 0.00617 0.00248 0.00864 2.15814 A12 1.97049 0.00020 -0.00764 0.00250 -0.00514 1.96534 D1 -3.14159 0.00000 0.00001 -0.00005 -0.00004 3.14156 D2 0.00000 0.00000 0.00002 -0.00004 -0.00003 -0.00003 D3 -0.00003 0.00000 -0.00001 0.00006 0.00005 0.00002 D4 3.14156 0.00000 -0.00001 0.00007 0.00006 -3.14157 D5 -0.00005 0.00000 0.00000 -0.00004 -0.00004 -0.00009 D6 3.14153 0.00000 -0.00002 0.00003 0.00001 3.14154 D7 3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14150 D8 -0.00006 0.00000 -0.00002 0.00002 0.00000 -0.00006 D9 3.14156 0.00000 -0.00001 0.00008 0.00007 -3.14156 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 D12 -3.14159 0.00000 0.00002 -0.00007 -0.00005 3.14155 Item Value Threshold Converged? Maximum Force 0.002691 0.000450 NO RMS Force 0.001146 0.000300 NO Maximum Displacement 0.040230 0.001800 NO RMS Displacement 0.011995 0.001200 NO Predicted change in Energy=-4.523887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616129 -0.940100 0.000063 2 6 0 0.654873 -0.535482 0.000021 3 6 0 1.089343 0.869287 -0.000022 4 6 0 0.268723 1.920783 -0.000121 5 1 0 -0.915063 -1.976911 0.000066 6 1 0 1.476449 -1.259660 0.000013 7 1 0 2.176304 1.003198 0.000003 8 1 0 0.607330 2.945321 -0.000184 9 1 0 -0.810963 1.839272 -0.000190 10 1 0 -1.461278 -0.263276 0.000049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333852 0.000000 3 C 2.486467 1.470422 0.000000 4 C 2.994597 2.486433 1.333815 0.000000 5 H 1.079045 2.131294 3.481162 4.073495 0.000000 6 H 2.116837 1.095180 2.163854 3.402031 2.496753 7 H 3.402071 2.163860 1.095179 2.116797 4.293903 8 H 4.073493 3.481128 2.131257 1.079043 5.152286 9 H 2.786193 2.790723 2.133550 1.082758 3.817603 10 H 1.082760 2.133587 2.790765 2.786219 1.798582 6 7 8 9 10 6 H 0.000000 7 H 2.368612 0.000000 8 H 4.293860 2.496703 0.000000 9 H 3.851705 3.102062 1.798582 0.000000 10 H 3.102099 3.851748 3.817622 2.200823 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497312 -0.511661 -0.000083 2 6 0 -0.735196 0.583027 -0.000041 3 6 0 0.735226 0.583005 0.000002 4 6 0 1.497286 -0.511676 0.000101 5 1 0 -2.576157 -0.490882 -0.000086 6 1 0 -1.184272 1.581902 -0.000033 7 1 0 1.184340 1.581861 -0.000022 8 1 0 2.576129 -0.490927 0.000165 9 1 0 1.100381 -1.519064 0.000170 10 1 0 -1.100441 -1.519065 -0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5367081 5.9161736 4.5930244 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7444427058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wtc14\Desktop\computational year3\exercise 1\dienophile_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469681030527E-01 A.U. after 10 cycles NFock= 9 Conv=0.25D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002409986 0.000018746 -0.000003758 2 6 0.001990896 0.001069975 0.000000949 3 6 0.001065563 -0.002046118 -0.000001445 4 6 -0.002028858 0.001382140 -0.000003171 5 1 0.000724055 -0.000693402 0.000001447 6 1 -0.000825803 -0.000027165 0.000000372 7 1 -0.000662968 0.000486022 0.000001284 8 1 0.000988104 0.000167485 0.000001299 9 1 0.000599685 -0.000106986 0.000001505 10 1 0.000559311 -0.000250697 0.000001517 ------------------------------------------------------------------- Cartesian Forces: Max 0.002409986 RMS 0.000937731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001515296 RMS 0.000731819 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.52D-05 DEPred=-4.52D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 6.6161D-01 5.6878D-02 Trust test= 1.44D+00 RLast= 1.90D-02 DXMaxT set to 3.93D-01 ITU= 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01627 0.01859 0.01860 0.02064 0.02064 Eigenvalues --- 0.02066 0.02066 0.11723 0.14511 0.16000 Eigenvalues --- 0.16000 0.16000 0.16192 0.22000 0.27363 Eigenvalues --- 0.33105 0.35419 0.37230 0.37230 0.37505 Eigenvalues --- 0.41619 0.43247 0.45340 0.90247 RFO step: Lambda=-3.17585086D-05 EMin= 1.62747269D-02 Quartic linear search produced a step of 0.78719. Iteration 1 RMS(Cart)= 0.01075130 RMS(Int)= 0.00004813 Iteration 2 RMS(Cart)= 0.00005045 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52061 0.00135 0.00012 0.00116 0.00128 2.52190 R2 2.03910 0.00047 -0.00015 0.00098 0.00083 2.03993 R3 2.04612 -0.00059 -0.00323 -0.00081 -0.00404 2.04208 R4 2.77870 -0.00012 -0.00017 -0.00160 -0.00178 2.77692 R5 2.06959 -0.00060 0.00016 -0.00101 -0.00085 2.06874 R6 2.52054 0.00141 0.00003 0.00140 0.00143 2.52197 R7 2.06959 -0.00060 0.00015 -0.00099 -0.00084 2.06875 R8 2.03910 0.00047 -0.00015 0.00100 0.00085 2.03994 R9 2.04612 -0.00059 -0.00324 -0.00079 -0.00403 2.04209 A1 2.15971 -0.00110 -0.00275 -0.00457 -0.00732 2.15239 A2 2.15814 0.00039 0.00681 -0.00081 0.00600 2.16414 A3 1.96534 0.00071 -0.00406 0.00538 0.00132 1.96666 A4 2.17895 0.00151 0.00441 0.00034 0.00475 2.18370 A5 2.11092 -0.00134 -0.00302 -0.00291 -0.00593 2.10499 A6 1.99332 -0.00017 -0.00139 0.00256 0.00118 1.99449 A7 2.17895 0.00152 0.00440 0.00036 0.00476 2.18371 A8 1.99333 -0.00017 -0.00137 0.00251 0.00115 1.99447 A9 2.11091 -0.00134 -0.00304 -0.00288 -0.00591 2.10500 A10 2.15970 -0.00110 -0.00276 -0.00455 -0.00731 2.15240 A11 2.15814 0.00039 0.00680 -0.00079 0.00601 2.16415 A12 1.96534 0.00071 -0.00405 0.00534 0.00129 1.96664 D1 3.14156 0.00000 -0.00003 0.00013 0.00010 -3.14152 D2 -0.00003 0.00000 -0.00002 0.00009 0.00007 0.00004 D3 0.00002 0.00000 0.00004 -0.00011 -0.00006 -0.00004 D4 -3.14157 0.00000 0.00005 -0.00015 -0.00010 3.14152 D5 -0.00009 0.00000 -0.00003 0.00002 -0.00001 -0.00010 D6 3.14154 0.00000 0.00001 -0.00008 -0.00007 3.14147 D7 3.14150 0.00000 -0.00004 0.00006 0.00002 3.14152 D8 -0.00006 0.00000 0.00000 -0.00004 -0.00004 -0.00010 D9 -3.14156 0.00000 0.00005 -0.00015 -0.00010 3.14153 D10 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D11 0.00000 0.00000 0.00001 -0.00005 -0.00004 -0.00004 D12 3.14155 0.00000 -0.00004 0.00016 0.00012 -3.14152 Item Value Threshold Converged? Maximum Force 0.001515 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.031999 0.001800 NO RMS Displacement 0.010739 0.001200 NO Predicted change in Energy=-3.152049D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618344 -0.944786 0.000026 2 6 0 0.651368 -0.533925 -0.000014 3 6 0 1.085563 0.869946 -0.000055 4 6 0 0.269501 1.925938 -0.000166 5 1 0 -0.904862 -1.985554 0.000119 6 1 0 1.471751 -1.258773 0.000012 7 1 0 2.171928 1.005047 0.000042 8 1 0 0.620596 2.946737 -0.000135 9 1 0 -0.808874 1.856206 -0.000202 10 1 0 -1.469038 -0.278403 0.000070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334531 0.000000 3 C 2.489287 1.469483 0.000000 4 C 3.004883 2.489327 1.334570 0.000000 5 H 1.079486 2.128162 3.480757 4.083980 0.000000 6 H 2.113547 1.094729 2.163465 3.404084 2.485256 7 H 3.404036 2.163455 1.094733 2.113592 4.290726 8 H 4.083984 3.480799 2.128206 1.079490 5.162801 9 H 2.807464 2.800899 2.135791 1.080627 3.842958 10 H 1.080623 2.135746 2.800838 2.807425 1.797960 6 7 8 9 10 6 H 0.000000 7 H 2.369626 0.000000 8 H 4.290778 2.485316 0.000000 9 H 3.860614 3.099944 1.797955 0.000000 10 H 3.099897 3.860554 3.842929 2.234362 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502426 -0.510913 -0.000071 2 6 0 -0.734759 0.580719 -0.000031 3 6 0 0.734724 0.580741 0.000010 4 6 0 1.502457 -0.510892 0.000122 5 1 0 -2.581384 -0.477134 -0.000164 6 1 0 -1.184855 1.578639 -0.000057 7 1 0 1.184771 1.578688 -0.000087 8 1 0 2.581417 -0.477079 0.000090 9 1 0 1.117220 -1.520520 0.000157 10 1 0 -1.117141 -1.520518 -0.000114 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6378343 5.8827244 4.5778331 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7162047548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wtc14\Desktop\computational year3\exercise 1\dienophile_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469278911545E-01 A.U. after 10 cycles NFock= 9 Conv=0.22D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001007038 -0.000377988 0.000007635 2 6 0.000864712 0.000840750 -0.000000155 3 6 0.000213494 -0.001140590 0.000000194 4 6 -0.000588085 0.000841759 0.000007293 5 1 0.000371100 -0.000616092 -0.000002920 6 1 -0.000291046 -0.000031636 -0.000001466 7 1 -0.000226964 0.000193694 -0.000001481 8 1 0.000655574 0.000293940 -0.000002803 9 1 -0.000136604 -0.000465824 -0.000003190 10 1 0.000144857 0.000461986 -0.000003106 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140590 RMS 0.000472262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000666957 RMS 0.000341649 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -4.02D-05 DEPred=-3.15D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 6.6161D-01 5.5545D-02 Trust test= 1.28D+00 RLast= 1.85D-02 DXMaxT set to 3.93D-01 ITU= 1 1 1 1 1 0 0 0 Eigenvalues --- 0.01627 0.01858 0.01859 0.02064 0.02064 Eigenvalues --- 0.02066 0.02066 0.10116 0.13400 0.16000 Eigenvalues --- 0.16000 0.16000 0.16250 0.22000 0.23779 Eigenvalues --- 0.34487 0.35419 0.37120 0.37230 0.37230 Eigenvalues --- 0.41350 0.43127 0.45346 0.87742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-7.68444223D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37687 -0.37687 Iteration 1 RMS(Cart)= 0.00355577 RMS(Int)= 0.00000900 Iteration 2 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52190 0.00063 0.00048 0.00075 0.00123 2.52313 R2 2.03993 0.00050 0.00031 0.00079 0.00111 2.04104 R3 2.04208 0.00017 -0.00152 0.00065 -0.00087 2.04121 R4 2.77692 -0.00029 -0.00067 -0.00092 -0.00159 2.77533 R5 2.06874 -0.00020 -0.00032 -0.00036 -0.00068 2.06806 R6 2.52197 0.00057 0.00054 0.00054 0.00108 2.52305 R7 2.06875 -0.00020 -0.00032 -0.00037 -0.00069 2.06805 R8 2.03994 0.00049 0.00032 0.00077 0.00109 2.04103 R9 2.04209 0.00017 -0.00152 0.00063 -0.00088 2.04121 A1 2.15239 -0.00040 -0.00276 -0.00162 -0.00438 2.14801 A2 2.16414 -0.00026 0.00226 -0.00261 -0.00035 2.16379 A3 1.96666 0.00066 0.00050 0.00423 0.00473 1.97138 A4 2.18370 0.00054 0.00179 -0.00023 0.00157 2.18527 A5 2.10499 -0.00049 -0.00223 -0.00084 -0.00308 2.10191 A6 1.99449 -0.00005 0.00044 0.00107 0.00151 1.99600 A7 2.18371 0.00054 0.00180 -0.00025 0.00155 2.18526 A8 1.99447 -0.00004 0.00043 0.00111 0.00155 1.99602 A9 2.10500 -0.00050 -0.00223 -0.00087 -0.00310 2.10190 A10 2.15240 -0.00040 -0.00275 -0.00164 -0.00439 2.14801 A11 2.16415 -0.00026 0.00227 -0.00263 -0.00037 2.16379 A12 1.96664 0.00067 0.00049 0.00427 0.00476 1.97139 D1 -3.14152 0.00000 0.00004 -0.00021 -0.00017 3.14149 D2 0.00004 0.00000 0.00002 -0.00013 -0.00010 -0.00006 D3 -0.00004 0.00000 -0.00002 0.00014 0.00011 0.00007 D4 3.14152 0.00000 -0.00004 0.00023 0.00019 -3.14148 D5 -0.00010 0.00000 0.00000 -0.00002 -0.00002 -0.00012 D6 3.14147 0.00000 -0.00003 0.00009 0.00006 3.14153 D7 3.14152 0.00000 0.00001 -0.00010 -0.00009 3.14143 D8 -0.00010 0.00000 -0.00001 0.00001 -0.00001 -0.00010 D9 3.14153 0.00000 -0.00004 0.00022 0.00018 -3.14147 D10 0.00004 0.00000 0.00002 -0.00012 -0.00010 -0.00006 D11 -0.00004 0.00000 -0.00001 0.00011 0.00009 0.00006 D12 -3.14152 0.00000 0.00004 -0.00024 -0.00019 3.14147 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.011319 0.001800 NO RMS Displacement 0.003555 0.001200 NO Predicted change in Energy=-8.766892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619617 -0.946114 0.000102 2 6 0 0.650070 -0.533063 0.000040 3 6 0 1.084016 0.870005 0.000007 4 6 0 0.269242 1.927712 -0.000096 5 1 0 -0.900097 -1.989131 0.000031 6 1 0 1.469090 -1.258910 -0.000030 7 1 0 2.169807 1.006742 0.000018 8 1 0 0.626585 2.946953 -0.000223 9 1 0 -0.808748 1.859286 -0.000220 10 1 0 -1.470758 -0.281048 0.000070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335183 0.000000 3 C 2.490111 1.468642 0.000000 4 C 3.008146 2.490069 1.335140 0.000000 5 H 1.080071 2.126770 3.480138 4.087666 0.000000 6 H 2.111998 1.094370 2.163460 3.405024 2.479167 7 H 3.405074 2.163470 1.094367 2.111950 4.289471 8 H 4.087663 3.480096 2.126724 1.080068 5.166787 9 H 2.811767 2.802050 2.135704 1.080160 3.849500 10 H 1.080164 2.135749 2.802105 2.811801 1.800889 6 7 8 9 10 6 H 0.000000 7 H 2.371536 0.000000 8 H 4.289417 2.479103 0.000000 9 H 3.861566 3.098164 1.800890 0.000000 10 H 3.098212 3.861621 3.849525 2.240377 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504089 -0.510926 -0.000103 2 6 0 -0.734303 0.580011 -0.000041 3 6 0 0.734339 0.579986 -0.000009 4 6 0 1.504057 -0.510946 0.000095 5 1 0 -2.583410 -0.470681 -0.000032 6 1 0 -1.185725 1.576939 0.000029 7 1 0 1.185810 1.576888 -0.000019 8 1 0 2.583376 -0.470735 0.000222 9 1 0 1.120151 -1.520580 0.000219 10 1 0 -1.120226 -1.520581 -0.000071 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6735086 5.8730314 4.5737096 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7089169870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wtc14\Desktop\computational year3\exercise 1\dienophile_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469168891149E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047831 -0.000368160 -0.000012220 2 6 -0.000008418 0.000351904 0.000000563 3 6 -0.000176269 -0.000331483 -0.000000762 4 6 0.000134892 0.000374192 -0.000011990 5 1 0.000084716 -0.000258695 0.000004618 6 1 0.000040300 -0.000032545 0.000002221 7 1 0.000056186 0.000000678 0.000002625 8 1 0.000214775 0.000170860 0.000004766 9 1 -0.000252823 -0.000279942 0.000004975 10 1 -0.000045527 0.000373190 0.000005206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374192 RMS 0.000182592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282374 RMS 0.000152114 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -1.10D-05 DEPred=-8.77D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 6.6161D-01 3.3204D-02 Trust test= 1.25D+00 RLast= 1.11D-02 DXMaxT set to 3.93D-01 ITU= 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.01627 0.01858 0.01859 0.02064 0.02065 Eigenvalues --- 0.02066 0.02067 0.09201 0.13278 0.16000 Eigenvalues --- 0.16000 0.16001 0.16444 0.21614 0.22000 Eigenvalues --- 0.35419 0.36109 0.36962 0.37230 0.37232 Eigenvalues --- 0.39844 0.42281 0.45395 0.87261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.59265492D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57348 -0.74863 0.17515 Iteration 1 RMS(Cart)= 0.00137699 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52313 0.00009 0.00048 -0.00033 0.00015 2.52328 R2 2.04104 0.00023 0.00049 0.00017 0.00066 2.04170 R3 2.04121 0.00027 0.00021 0.00037 0.00057 2.04179 R4 2.77533 -0.00007 -0.00060 0.00003 -0.00057 2.77477 R5 2.06806 0.00005 -0.00024 0.00039 0.00015 2.06821 R6 2.52305 0.00015 0.00037 0.00001 0.00037 2.52342 R7 2.06805 0.00006 -0.00025 0.00042 0.00017 2.06822 R8 2.04103 0.00023 0.00048 0.00020 0.00068 2.04171 R9 2.04121 0.00027 0.00020 0.00039 0.00059 2.04180 A1 2.14801 -0.00002 -0.00123 0.00036 -0.00087 2.14715 A2 2.16379 -0.00026 -0.00125 -0.00060 -0.00186 2.16193 A3 1.97138 0.00028 0.00248 0.00024 0.00272 1.97411 A4 2.18527 0.00024 0.00007 0.00102 0.00109 2.18636 A5 2.10191 -0.00012 -0.00072 -0.00010 -0.00083 2.10109 A6 1.99600 -0.00012 0.00066 -0.00092 -0.00026 1.99574 A7 2.18526 0.00025 0.00005 0.00105 0.00111 2.18637 A8 1.99602 -0.00013 0.00069 -0.00100 -0.00031 1.99571 A9 2.10190 -0.00012 -0.00074 -0.00006 -0.00080 2.10111 A10 2.14801 -0.00002 -0.00124 0.00039 -0.00085 2.14716 A11 2.16379 -0.00026 -0.00126 -0.00058 -0.00184 2.16195 A12 1.97139 0.00028 0.00250 0.00018 0.00269 1.97408 D1 3.14149 0.00000 -0.00012 0.00051 0.00039 -3.14131 D2 -0.00006 0.00000 -0.00007 0.00029 0.00022 0.00016 D3 0.00007 0.00000 0.00008 -0.00033 -0.00025 -0.00018 D4 -3.14148 -0.00001 0.00013 -0.00055 -0.00042 3.14129 D5 -0.00012 0.00000 -0.00001 0.00001 0.00000 -0.00012 D6 3.14153 0.00000 0.00005 -0.00023 -0.00018 3.14135 D7 3.14143 0.00000 -0.00006 0.00022 0.00016 -3.14159 D8 -0.00010 0.00000 0.00000 -0.00002 -0.00002 -0.00012 D9 -3.14147 -0.00001 0.00012 -0.00053 -0.00041 3.14130 D10 -0.00006 0.00000 -0.00007 0.00030 0.00023 0.00017 D11 0.00006 0.00000 0.00006 -0.00028 -0.00022 -0.00016 D12 3.14147 0.00001 -0.00013 0.00055 0.00042 -3.14129 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000152 0.000300 YES Maximum Displacement 0.004254 0.001800 NO RMS Displacement 0.001377 0.001200 NO Predicted change in Energy=-1.791913D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620074 -0.947132 -0.000059 2 6 0 0.649239 -0.532679 -0.000088 3 6 0 1.083101 0.870103 -0.000123 4 6 0 0.269380 1.928870 -0.000263 5 1 0 -0.898608 -1.991034 0.000227 6 1 0 1.468507 -1.258367 0.000035 7 1 0 2.169024 1.006511 0.000100 8 1 0 0.628836 2.947750 -0.000021 9 1 0 -0.808873 1.859636 -0.000211 10 1 0 -1.470943 -0.281225 0.000102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335264 0.000000 3 C 2.490612 1.468343 0.000000 4 C 3.010402 2.490685 1.335338 0.000000 5 H 1.080422 2.126648 3.480413 4.090213 0.000000 6 H 2.111644 1.094451 2.163081 3.405346 2.477909 7 H 3.405260 2.163065 1.094457 2.111727 4.289014 8 H 4.090218 3.480488 2.126728 1.080428 5.169591 9 H 2.813112 2.801654 2.135121 1.080474 3.851716 10 H 1.080468 2.135042 2.801552 2.813049 1.803058 6 7 8 9 10 6 H 0.000000 7 H 2.370737 0.000000 8 H 4.289110 2.478021 0.000000 9 H 3.861140 3.097692 1.803053 0.000000 10 H 3.097608 3.861039 3.851668 2.240898 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505173 -0.510768 -0.000040 2 6 0 -0.734203 0.579432 -0.000011 3 6 0 0.734140 0.579474 0.000024 4 6 0 1.505229 -0.510732 0.000164 5 1 0 -2.584766 -0.468447 -0.000326 6 1 0 -1.185444 1.576530 -0.000133 7 1 0 1.185294 1.576619 -0.000199 8 1 0 2.584826 -0.468350 -0.000077 9 1 0 1.120517 -1.520396 0.000113 10 1 0 -1.120381 -1.520394 -0.000200 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6965998 5.8668921 4.5711128 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7035436209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wtc14\Desktop\computational year3\exercise 1\dienophile_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000001 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469144503232E-01 A.U. after 9 cycles NFock= 8 Conv=0.25D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002542 -0.000204681 0.000031975 2 6 -0.000036774 0.000096204 -0.000000631 3 6 -0.000134431 0.000020236 0.000000471 4 6 0.000174696 0.000093367 0.000031863 5 1 0.000003061 -0.000005544 -0.000012275 6 1 0.000067409 -0.000018798 -0.000006112 7 1 0.000058119 -0.000016554 -0.000006203 8 1 0.000007993 -0.000006329 -0.000012422 9 1 -0.000096658 -0.000076301 -0.000013400 10 1 -0.000045958 0.000118400 -0.000013265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204681 RMS 0.000071412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109162 RMS 0.000047613 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -2.44D-06 DEPred=-1.79D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.47D-03 DXNew= 6.6161D-01 1.6400D-02 Trust test= 1.36D+00 RLast= 5.47D-03 DXMaxT set to 3.93D-01 ITU= 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.01627 0.01858 0.01861 0.02064 0.02065 Eigenvalues --- 0.02066 0.02090 0.09033 0.12754 0.15803 Eigenvalues --- 0.16000 0.16000 0.16009 0.18033 0.22001 Eigenvalues --- 0.33344 0.35420 0.37220 0.37230 0.37240 Eigenvalues --- 0.39599 0.42390 0.45813 0.87130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.80741396D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32636 -0.37390 0.01945 0.02809 Iteration 1 RMS(Cart)= 0.00046722 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52328 0.00007 -0.00004 0.00019 0.00014 2.52343 R2 2.04170 0.00000 0.00014 -0.00011 0.00003 2.04173 R3 2.04179 0.00011 0.00034 0.00011 0.00045 2.04224 R4 2.77477 0.00002 -0.00006 0.00004 -0.00002 2.77474 R5 2.06821 0.00006 0.00011 0.00014 0.00024 2.06845 R6 2.52342 -0.00004 0.00003 -0.00018 -0.00015 2.52328 R7 2.06822 0.00006 0.00011 0.00011 0.00022 2.06844 R8 2.04171 0.00000 0.00015 -0.00014 0.00001 2.04172 R9 2.04180 0.00010 0.00035 0.00008 0.00042 2.04222 A1 2.14715 0.00004 0.00013 0.00012 0.00025 2.14739 A2 2.16193 -0.00009 -0.00076 -0.00011 -0.00087 2.16106 A3 1.97411 0.00005 0.00063 0.00000 0.00062 1.97473 A4 2.18636 0.00006 0.00015 0.00025 0.00040 2.18676 A5 2.10109 0.00000 0.00004 0.00000 0.00004 2.10113 A6 1.99574 -0.00006 -0.00019 -0.00025 -0.00044 1.99530 A7 2.18637 0.00006 0.00015 0.00022 0.00038 2.18674 A8 1.99571 -0.00005 -0.00021 -0.00017 -0.00037 1.99534 A9 2.10111 -0.00001 0.00005 -0.00006 0.00000 2.10111 A10 2.14716 0.00003 0.00014 0.00008 0.00022 2.14738 A11 2.16195 -0.00009 -0.00075 -0.00014 -0.00090 2.16105 A12 1.97408 0.00005 0.00061 0.00006 0.00068 1.97476 D1 -3.14131 -0.00001 0.00013 -0.00094 -0.00080 3.14108 D2 0.00016 -0.00001 0.00008 -0.00053 -0.00045 -0.00029 D3 -0.00018 0.00001 -0.00009 0.00058 0.00050 0.00032 D4 3.14129 0.00001 -0.00014 0.00099 0.00085 -3.14105 D5 -0.00012 0.00000 0.00000 -0.00002 -0.00002 -0.00014 D6 3.14135 0.00001 -0.00006 0.00039 0.00033 -3.14151 D7 -3.14159 -0.00001 0.00006 -0.00041 -0.00035 3.14124 D8 -0.00012 0.00000 -0.00001 0.00001 0.00000 -0.00012 D9 3.14130 0.00001 -0.00014 0.00096 0.00082 -3.14106 D10 0.00017 -0.00001 0.00008 -0.00057 -0.00050 -0.00032 D11 -0.00016 0.00001 -0.00007 0.00053 0.00045 0.00029 D12 -3.14129 -0.00001 0.00014 -0.00101 -0.00087 3.14103 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000902 0.001800 YES RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-2.453446D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0805 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4683 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0945 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3353 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0945 -DE/DX = 0.0001 ! ! R8 R(4,8) 1.0804 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0805 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 123.0224 -DE/DX = 0.0 ! ! A2 A(2,1,10) 123.8697 -DE/DX = -0.0001 ! ! A3 A(5,1,10) 113.1079 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2689 -DE/DX = 0.0001 ! ! A5 A(1,2,6) 120.3834 -DE/DX = 0.0 ! ! A6 A(3,2,6) 114.3477 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 125.2696 -DE/DX = 0.0001 ! ! A8 A(2,3,7) 114.3458 -DE/DX = -0.0001 ! ! A9 A(4,3,7) 120.3846 -DE/DX = 0.0 ! ! A10 A(3,4,8) 123.0232 -DE/DX = 0.0 ! ! A11 A(3,4,9) 123.8704 -DE/DX = -0.0001 ! ! A12 A(8,4,9) 113.1064 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 180.0165 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.0091 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -0.0102 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) -180.0176 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.007 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) -180.014 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -0.007 -DE/DX = 0.0 ! ! D9 D(2,3,4,8) -180.0166 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 0.0099 -DE/DX = 0.0 ! ! D11 D(7,3,4,8) -0.0092 -DE/DX = 0.0 ! ! D12 D(7,3,4,9) 180.0173 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620074 -0.947132 -0.000059 2 6 0 0.649239 -0.532679 -0.000088 3 6 0 1.083101 0.870103 -0.000123 4 6 0 0.269380 1.928870 -0.000263 5 1 0 -0.898608 -1.991034 0.000227 6 1 0 1.468507 -1.258367 0.000035 7 1 0 2.169024 1.006511 0.000100 8 1 0 0.628836 2.947750 -0.000021 9 1 0 -0.808873 1.859636 -0.000211 10 1 0 -1.470943 -0.281225 0.000102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335264 0.000000 3 C 2.490612 1.468343 0.000000 4 C 3.010402 2.490685 1.335338 0.000000 5 H 1.080422 2.126648 3.480413 4.090213 0.000000 6 H 2.111644 1.094451 2.163081 3.405346 2.477909 7 H 3.405260 2.163065 1.094457 2.111727 4.289014 8 H 4.090218 3.480488 2.126728 1.080428 5.169591 9 H 2.813112 2.801654 2.135121 1.080474 3.851716 10 H 1.080468 2.135042 2.801552 2.813049 1.803058 6 7 8 9 10 6 H 0.000000 7 H 2.370737 0.000000 8 H 4.289110 2.478021 0.000000 9 H 3.861140 3.097692 1.803053 0.000000 10 H 3.097608 3.861039 3.851668 2.240898 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505173 -0.510768 -0.000040 2 6 0 -0.734203 0.579432 -0.000011 3 6 0 0.734140 0.579474 0.000024 4 6 0 1.505229 -0.510732 0.000164 5 1 0 -2.584766 -0.468447 -0.000326 6 1 0 -1.185444 1.576530 -0.000133 7 1 0 1.185294 1.576619 -0.000199 8 1 0 2.584826 -0.468350 -0.000077 9 1 0 1.120517 -1.520396 0.000113 10 1 0 -1.120381 -1.520394 -0.000200 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6965998 5.8668921 4.5711128 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03451 -0.94039 -0.80970 -0.67680 -0.62061 Alpha occ. eigenvalues -- -0.55086 -0.52082 -0.45610 -0.43937 -0.43742 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07395 0.16136 0.18994 0.21344 Alpha virt. eigenvalues -- 0.21561 0.21588 0.23011 0.23270 0.23408 Alpha virt. eigenvalues -- 0.24478 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03451 -0.94039 -0.80970 -0.67680 -0.62061 1 1 C 1S 0.37202 -0.47536 0.36560 -0.23637 -0.05418 2 1PX 0.11225 -0.02015 -0.09067 0.13495 0.36363 3 1PY 0.10752 -0.10577 -0.14016 0.32958 -0.13838 4 1PZ -0.00001 0.00002 -0.00003 0.00005 0.00005 5 2 C 1S 0.50464 -0.32695 -0.29123 0.30667 0.01064 6 1PX 0.05707 0.22295 -0.22181 -0.16553 0.30720 7 1PY -0.09631 0.10780 -0.24409 0.13907 -0.30640 8 1PZ -0.00001 0.00002 0.00000 0.00000 0.00006 9 3 C 1S 0.50451 0.32716 -0.29123 -0.30668 0.01058 10 1PX -0.05715 0.22291 0.22183 -0.16547 -0.30720 11 1PY -0.09627 -0.10781 -0.24408 -0.13903 -0.30641 12 1PZ 0.00000 0.00001 0.00003 0.00002 0.00006 13 4 C 1S 0.37184 0.47549 0.36563 0.23637 -0.05415 14 1PX -0.11224 -0.02021 0.09067 0.13502 -0.36353 15 1PY 0.10746 0.10580 -0.14015 -0.32954 -0.13844 16 1PZ -0.00003 -0.00004 -0.00002 0.00000 0.00004 17 5 H 1S 0.12408 -0.21220 0.21786 -0.19454 -0.26267 18 6 H 1S 0.17942 -0.14408 -0.20637 0.26399 -0.26162 19 7 H 1S 0.17936 0.14416 -0.20638 -0.26396 -0.26164 20 8 H 1S 0.12401 0.21225 0.21788 0.19458 -0.26260 21 9 H 1S 0.15104 0.16820 0.23411 0.26264 0.14115 22 10 H 1S 0.15110 -0.16814 0.23410 -0.26267 0.14113 6 7 8 9 10 O O O O O Eigenvalues -- -0.55086 -0.52082 -0.45610 -0.43937 -0.43742 1 1 C 1S -0.01529 0.04087 -0.03633 -0.00190 0.00007 2 1PX 0.11838 0.49595 0.11111 -0.32835 -0.00004 3 1PY 0.44654 -0.03427 -0.39249 0.12041 -0.00001 4 1PZ 0.00009 0.00006 0.00003 -0.00001 0.43722 5 2 C 1S 0.01037 0.04943 0.08362 0.05105 -0.00001 6 1PX -0.29670 0.01394 0.00446 0.42196 -0.00004 7 1PY -0.31304 -0.28839 0.35697 -0.14949 0.00000 8 1PZ 0.00005 0.00000 0.00006 0.00008 0.55582 9 3 C 1S 0.01039 -0.04944 -0.08361 0.05107 0.00002 10 1PX 0.29674 0.01394 0.00442 -0.42195 0.00001 11 1PY -0.31302 0.28843 -0.35698 -0.14947 0.00022 12 1PZ 0.00009 -0.00010 0.00018 0.00007 0.55574 13 4 C 1S -0.01528 -0.04087 0.03633 -0.00191 0.00004 14 1PX -0.11841 0.49602 0.11115 0.32830 0.00004 15 1PY 0.44654 0.03432 0.39252 0.12036 -0.00008 16 1PZ 0.00002 -0.00008 0.00006 -0.00001 0.43710 17 5 H 1S -0.08470 -0.33745 -0.11991 0.27519 -0.00001 18 6 H 1S -0.11688 -0.16726 0.31672 -0.23569 -0.00003 19 7 H 1S -0.11687 0.16728 -0.31675 -0.23564 0.00010 20 8 H 1S -0.08470 0.33749 0.11997 0.27515 -0.00001 21 9 H 1S -0.28174 -0.15321 -0.28833 -0.20843 0.00007 22 10 H 1S -0.28174 0.15318 0.28829 -0.20849 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07395 0.16136 0.18994 1 1 C 1S -0.00005 0.00006 -0.00006 -0.00991 0.09310 2 1PX 0.00009 -0.00008 0.00006 0.14144 0.02292 3 1PY 0.00006 -0.00005 0.00002 -0.00629 0.32189 4 1PZ -0.56530 0.55575 -0.42475 0.00004 0.00002 5 2 C 1S 0.00000 -0.00001 0.00003 0.27626 0.02223 6 1PX 0.00003 0.00004 -0.00002 0.58441 0.01541 7 1PY -0.00006 -0.00002 0.00002 -0.02451 0.40282 8 1PZ -0.42466 -0.43712 0.56538 0.00001 -0.00002 9 3 C 1S 0.00000 -0.00001 -0.00003 -0.27628 0.02213 10 1PX 0.00000 -0.00002 0.00001 0.58440 -0.01552 11 1PY 0.00010 -0.00007 -0.00010 0.02460 0.40284 12 1PZ 0.42477 -0.43720 -0.56532 0.00001 -0.00009 13 4 C 1S 0.00006 0.00006 0.00005 0.00993 0.09317 14 1PX 0.00006 0.00005 0.00005 0.14142 -0.02302 15 1PY 0.00002 0.00003 0.00001 0.00633 0.32194 16 1PZ 0.56539 0.55581 0.42467 -0.00004 -0.00001 17 5 H 1S 0.00000 -0.00003 0.00004 0.22263 -0.08062 18 6 H 1S -0.00003 0.00002 -0.00001 0.05675 -0.39918 19 7 H 1S 0.00001 0.00000 0.00004 -0.05678 -0.39908 20 8 H 1S -0.00001 -0.00003 -0.00004 -0.22261 -0.08060 21 9 H 1S 0.00000 -0.00003 -0.00003 0.09284 0.24156 22 10 H 1S 0.00000 -0.00003 0.00003 -0.09283 0.24160 16 17 18 19 20 V V V V V Eigenvalues -- 0.21344 0.21561 0.21588 0.23011 0.23270 1 1 C 1S -0.13068 -0.16431 0.12127 0.42604 0.19101 2 1PX -0.16711 -0.15743 0.45208 -0.05329 -0.37544 3 1PY 0.08436 -0.42851 0.09411 -0.17273 0.07530 4 1PZ 0.00002 -0.00004 0.00005 -0.00009 -0.00008 5 2 C 1S 0.34945 0.29349 -0.26262 -0.02060 0.04023 6 1PX -0.00647 -0.15189 0.16239 0.04073 0.23897 7 1PY 0.22009 -0.31541 0.16821 0.14012 -0.13330 8 1PZ -0.00005 0.00001 0.00000 0.00002 0.00004 9 3 C 1S -0.35017 -0.30216 -0.25183 -0.02038 -0.03972 10 1PX -0.00692 -0.15735 -0.15730 -0.04069 0.23937 11 1PY -0.21976 0.32077 0.15826 0.14006 0.13351 12 1PZ 0.00007 -0.00005 -0.00003 -0.00001 -0.00004 13 4 C 1S 0.13106 0.16849 0.11549 0.42606 -0.19120 14 1PX -0.16821 -0.17226 -0.44621 0.05344 -0.37570 15 1PY -0.08419 0.43139 0.08001 -0.17296 -0.07587 16 1PZ -0.00002 -0.00003 0.00002 -0.00007 0.00007 17 5 H 1S -0.06504 0.00642 0.33849 -0.32551 -0.46001 18 6 H 1S -0.45278 -0.01445 0.10228 -0.07206 0.15853 19 7 H 1S 0.45318 0.01801 0.10057 -0.07218 -0.15912 20 8 H 1S 0.06581 0.00454 0.33832 -0.32563 0.46040 21 9 H 1S -0.25991 0.21159 -0.18595 -0.39106 -0.05590 22 10 H 1S 0.25937 -0.21780 -0.17941 -0.39089 0.05552 21 22 V V Eigenvalues -- 0.23408 0.24478 1 1 C 1S 0.14374 -0.36570 2 1PX -0.14176 -0.08173 3 1PY 0.30785 0.16489 4 1PZ -0.00002 0.00006 5 2 C 1S -0.30118 -0.02311 6 1PX 0.24442 0.00013 7 1PY -0.09166 -0.30080 8 1PZ 0.00003 0.00000 9 3 C 1S -0.30104 0.02323 10 1PX -0.24392 0.00020 11 1PY -0.09147 0.30074 12 1PZ 0.00003 -0.00003 13 4 C 1S 0.14340 0.36552 14 1PX 0.14117 -0.08169 15 1PY 0.30751 -0.16495 16 1PZ -0.00005 -0.00004 17 5 H 1S -0.24169 0.15239 18 6 H 1S 0.33604 0.21755 19 7 H 1S 0.33562 -0.21762 20 8 H 1S -0.24094 -0.15230 21 9 H 1S 0.18701 -0.41336 22 10 H 1S 0.18726 0.41344 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12012 2 1PX -0.03671 1.10362 3 1PY -0.05115 -0.05243 1.07857 4 1PZ 0.00003 0.00001 -0.00001 1.02145 5 2 C 1S 0.32468 0.30633 0.41105 0.00003 1.10536 6 1PX -0.27844 -0.10974 -0.33467 -0.00008 -0.01492 7 1PY -0.42454 -0.34968 -0.37463 0.00001 0.06269 8 1PZ 0.00008 -0.00011 -0.00006 0.96615 -0.00001 9 3 C 1S -0.00325 -0.02088 0.00643 0.00000 0.26357 10 1PX 0.01261 0.03205 0.01328 0.00001 -0.47549 11 1PY 0.01098 -0.00257 0.00859 0.00001 -0.02924 12 1PZ 0.00000 0.00000 -0.00001 0.00571 0.00001 13 4 C 1S -0.01941 -0.01240 0.00784 -0.00003 -0.00325 14 1PX 0.01240 0.00430 -0.00360 -0.00002 0.02088 15 1PY 0.00784 0.00361 -0.02158 -0.00002 0.00643 16 1PZ -0.00001 0.00004 0.00003 -0.25702 0.00000 17 5 H 1S 0.55647 -0.80877 0.06284 -0.00015 -0.01489 18 6 H 1S -0.00909 -0.00393 -0.02496 -0.00001 0.56180 19 7 H 1S 0.03979 0.03297 0.04040 0.00002 -0.02342 20 8 H 1S 0.00668 0.00199 -0.00506 0.00001 0.05298 21 9 H 1S 0.00203 0.01233 0.00035 0.00001 -0.02032 22 10 H 1S 0.55332 0.31621 -0.74839 -0.00005 0.00422 6 7 8 9 10 6 1PX 0.98047 7 1PY -0.03418 1.04927 8 1PZ 0.00001 0.00001 0.97855 9 3 C 1S 0.47550 -0.02921 0.00003 1.10537 10 1PX -0.67124 0.02849 -0.00005 0.01493 0.98045 11 1PY -0.02855 0.08299 0.00002 0.06268 0.03418 12 1PZ 0.00001 0.00002 0.25702 -0.00001 -0.00001 13 4 C 1S -0.01262 0.01098 0.00000 0.32467 0.27847 14 1PX 0.03205 0.00257 0.00000 -0.30635 -0.10980 15 1PY -0.01329 0.00859 0.00000 0.41102 0.33469 16 1PZ -0.00001 -0.00001 0.00571 -0.00003 -0.00001 17 5 H 1S -0.00207 0.01062 -0.00003 0.05299 -0.07934 18 6 H 1S -0.33173 0.73510 -0.00006 -0.02342 0.02473 19 7 H 1S -0.02473 0.00520 -0.00001 0.56180 0.33168 20 8 H 1S 0.07933 -0.00770 0.00001 -0.01489 0.00207 21 9 H 1S -0.02740 0.00067 0.00000 0.00421 -0.01018 22 10 H 1S 0.01018 0.01700 -0.00003 -0.02032 0.02740 11 12 13 14 15 11 1PY 1.04926 12 1PZ 0.00000 0.97855 13 4 C 1S -0.42452 0.00014 1.12013 14 1PX 0.34971 0.00002 0.03672 1.10360 15 1PY -0.37460 0.00012 -0.05114 0.05244 1.07856 16 1PZ 0.00020 0.96615 0.00003 -0.00001 -0.00001 17 5 H 1S -0.00770 0.00001 0.00668 -0.00199 -0.00506 18 6 H 1S 0.00520 0.00000 0.03979 -0.03297 0.04040 19 7 H 1S 0.73511 -0.00013 -0.00910 0.00393 -0.02497 20 8 H 1S 0.01063 -0.00003 0.55648 0.80876 0.06291 21 9 H 1S 0.01701 -0.00003 0.55333 -0.31616 -0.74841 22 10 H 1S 0.00067 0.00000 0.00204 -0.01234 0.00035 16 17 18 19 20 16 1PZ 1.02145 17 5 H 1S 0.00000 0.85178 18 6 H 1S -0.00001 -0.02252 0.86234 19 7 H 1S 0.00000 -0.01326 -0.01267 0.86234 20 8 H 1S -0.00012 0.00712 -0.01326 -0.02252 0.85178 21 9 H 1S 0.00003 -0.00267 0.00663 0.08901 -0.00062 22 10 H 1S 0.00001 -0.00062 0.08902 0.00664 -0.00267 21 22 21 9 H 1S 0.84848 22 10 H 1S 0.03304 0.84848 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12012 2 1PX 0.00000 1.10362 3 1PY 0.00000 0.00000 1.07857 4 1PZ 0.00000 0.00000 0.00000 1.02145 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10536 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98047 7 1PY 0.00000 1.04927 8 1PZ 0.00000 0.00000 0.97855 9 3 C 1S 0.00000 0.00000 0.00000 1.10537 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98045 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04926 12 1PZ 0.00000 0.97855 13 4 C 1S 0.00000 0.00000 1.12013 14 1PX 0.00000 0.00000 0.00000 1.10360 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07856 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.02145 17 5 H 1S 0.00000 0.85178 18 6 H 1S 0.00000 0.00000 0.86234 19 7 H 1S 0.00000 0.00000 0.00000 0.86234 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85178 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84848 22 10 H 1S 0.00000 0.84848 Gross orbital populations: 1 1 1 C 1S 1.12012 2 1PX 1.10362 3 1PY 1.07857 4 1PZ 1.02145 5 2 C 1S 1.10536 6 1PX 0.98047 7 1PY 1.04927 8 1PZ 0.97855 9 3 C 1S 1.10537 10 1PX 0.98045 11 1PY 1.04926 12 1PZ 0.97855 13 4 C 1S 1.12013 14 1PX 1.10360 15 1PY 1.07856 16 1PZ 1.02145 17 5 H 1S 0.85178 18 6 H 1S 0.86234 19 7 H 1S 0.86234 20 8 H 1S 0.85178 21 9 H 1S 0.84848 22 10 H 1S 0.84848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323760 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113640 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113634 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.323755 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851778 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862343 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.862345 0.000000 0.000000 0.000000 8 H 0.000000 0.851780 0.000000 0.000000 9 H 0.000000 0.000000 0.848485 0.000000 10 H 0.000000 0.000000 0.000000 0.848481 Mulliken charges: 1 1 C -0.323760 2 C -0.113640 3 C -0.113634 4 C -0.323755 5 H 0.148222 6 H 0.137657 7 H 0.137655 8 H 0.148220 9 H 0.151515 10 H 0.151519 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024018 2 C 0.024017 3 C 0.024021 4 C -0.024020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0724 Z= -0.0009 Tot= 0.0724 N-N= 7.070354362088D+01 E-N=-1.145213082989D+02 KE=-1.311546049238D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034508 -1.014502 2 O -0.940388 -0.918061 3 O -0.809695 -0.795630 4 O -0.676800 -0.666332 5 O -0.620606 -0.583997 6 O -0.550863 -0.482178 7 O -0.520819 -0.489542 8 O -0.456100 -0.443565 9 O -0.439369 -0.426576 10 O -0.437416 -0.402457 11 O -0.351679 -0.334891 12 V 0.011035 -0.246706 13 V 0.073954 -0.204913 14 V 0.161359 -0.165037 15 V 0.189937 -0.191961 16 V 0.213440 -0.227206 17 V 0.215613 -0.129970 18 V 0.215880 -0.165550 19 V 0.230107 -0.221706 20 V 0.232700 -0.178911 21 V 0.234075 -0.179063 22 V 0.244776 -0.191842 Total kinetic energy from orbitals=-1.311546049238D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C4H6|WTC14|24-Nov-2016|0| |# opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint| |Title Card Required||0,1|C,-0.6200744829,-0.9471323955,-0.0000586628| C,0.6492393868,-0.532678669,-0.0000876546|C,1.0831008766,0.8701027785, -0.000122755|C,0.2693804834,1.9288695677,-0.0002629714|H,-0.8986076977 ,-1.9910341762,0.0002268257|H,1.4685067226,-1.2583669663,0.0000345939| H,2.1690240492,1.0065107995,0.0001001483|H,0.6288363928,2.9477498936,- 0.0000212201|H,-0.8088734047,1.8596364477,-0.0002114103|H,-1.470943175 9,-0.2812245301,0.0001017264||Version=EM64W-G09RevD.01|State=1-A|HF=0. 0469145|RMSD=2.488e-009|RMSF=7.141e-005|Dipole=0.0272149,-0.0084258,0. 0003593|PG=C01 [X(C4H6)]||@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 14:33:22 2016.